tert-butyl N-[(3S)-1-[3-(3-cyano-4,5-difluorophenyl)-5-formyl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate

C23H24F2N4O3 — CID 139392676

IUPACtert-butyl N-[(3S)-1-[3-(3-cyano-4,5-difluorophenyl)-5-formyl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@]1(C)CCN(c2c(C=O)cncc2-c2cc(F)c(F)c(C#N)c2)C1
InChIInChI=1S/C23H24F2N4O3/c1-22(2,3)32-21(31)28-23(4)5-6-29(13-23)20-16(12-30)10-27-11-17(20)14-7-15(9-26)19(25)18(24)8-14/h7-8,10-12H,5-6,13H2,1-4H3,(H,28,31)/t23-/m0/s1
InChIKeyPMAJKMIPDUBCIO-QHCPKHFHSA-N
MW442.47 g/mol
LogP4.20
Rot. Bonds4

About tert-butyl N-[(3S)-1-[3-(3-cyano-4,5-difluorophenyl)-5-formyl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[3-(3-cyano-4,5-difluorophenyl)-5-formyl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate (PubChem CID 139392676) has the molecular formula C23H24F2N4O3 and a molecular weight of 442.47 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[3-(3-cyano-4,5-difluorophenyl)-5-formyl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[3-(3-cyano-4,5-difluorophenyl)-5-formyl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate
PubChem CID139392676
Molecular FormulaC23H24F2N4O3
Molecular Weight442.47 g/mol
Exact Mass442.18
IUPAC Nametert-butyl N-[(3S)-1-[3-(3-cyano-4,5-difluorophenyl)-5-formyl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@]1(C)CCN(c2c(C=O)cncc2-c2cc(F)c(F)c(C#N)c2)C1
InChIInChI=1S/C23H24F2N4O3/c1-22(2,3)32-21(31)28-23(4)5-6-29(13-23)20-16(12-30)10-27-11-17(20)14-7-15(9-26)19(25)18(24)8-14/h7-8,10-12H,5-6,13H2,1-4H3,(H,28,31)/t23-/m0/s1
InChIKeyPMAJKMIPDUBCIO-QHCPKHFHSA-N
XLogP4.20
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3S)-1-[2-cyano-3-(3,5-difluorophenyl)-5-formyl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate
CID 156623594
tert-butyl N-[(3S)-1-[3-(3-cyano-5-fluorophenyl)-5-formyl-4-pyridinyl]pyrrolidin-3-yl]carbamate
CID 139392901
tert-butyl N-[(3R)-3-methyl-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]carbamate
CID 153395139
tert-butyl N-[1-[3-(3-cyanophenyl)-5-formyl-4-pyridinyl]pyrrolidin-3-yl]carbamate
CID 139392692
tert-butyl N-[(3S)-1-[2-cyano-5-(6-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-pyridin-4-yl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate
CID 139392857
4-[6-(4-amino-4-methylpiperidin-1-yl)-3-pyridinyl]-6-bromopyrazolo[1,5-a]pyridine-3-carbonitrile;tert-butyl N-[1-[5-(6-bromo-3-cyanopyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate;2,2,2-trifluoroacetaldehyde
CID 167570208
tert-butyl N-[(3S)-1-[3-bromo-2-cyano-5-[[(1S)-1-cyclopropylethyl]carbamoyl]-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate
CID 156623642
tert-butyl N-[(3S)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]-3-methylpiperidin-3-yl]carbamate
CID 172626580
tert-butyl N-[(3S)-1-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-chloro-3-(3,5-difluorophenyl)-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate
CID 156623602
tert-butyl N-[(3S)-1-[3-(4-cyano-3-fluorophenyl)-4-[2-fluoro-4-(2-methoxyethyl)phenyl]benzoyl]-3-methylpyrrolidin-3-yl]carbamate
CID 135339607
tert-butyl N-[1-(4-fluoro-2-pyridinyl)-3-methylazetidin-3-yl]carbamate
CID 170708877
tert-butyl N-[[1-[3-amino-5-(3,5-dimethylphenyl)-4-pyridinyl]-4-hydroxypiperidin-4-yl]methyl]carbamate
CID 140684114

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[3-(3-cyano-4,5-difluorophenyl)-5-formyl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[3-(3-cyano-4,5-difluorophenyl)-5-formyl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate (CID 139392676) is tert-butyl N-[(3S)-1-[3-(3-cyano-4,5-difluorophenyl)-5-formyl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[3-(3-cyano-4,5-difluorophenyl)-5-formyl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[3-(3-cyano-4,5-difluorophenyl)-5-formyl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@]1(C)CCN(c2c(C=O)cncc2-c2cc(F)c(F)c(C#N)c2)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-[3-(3-cyano-4,5-difluorophenyl)-5-formyl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate?
The InChIKey is PMAJKMIPDUBCIO-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H24F2N4O3/c1-22(2,3)32-21(31)28-23(4)5-6-29(13-23)20-16(12-30)10-27-11-17(20)14-7-15(9-26)19(25)18(24)8-14/h7-8,10-12H,5-6,13H2,1-4H3,(H,28,31)/t23-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[3-(3-cyano-4,5-difluorophenyl)-5-formyl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[3-(3-cyano-4,5-difluorophenyl)-5-formyl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate has a molecular weight of 442.47 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[3-(3-cyano-4,5-difluorophenyl)-5-formyl-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 139392676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).